2025-01-25_00000044|ligand|8RRA

Galectin-3 with a small molecule inhibitor; X-ray diffraction 1.30Å

Protein #1 138 residues (100% resolved)

Raw Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Canonical Sequence ...

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Non polymer #2 A1H2Q

InChI=1S/C23H26ClF3N6O5/c1-36-23-17(6-11-7-32(30-28-11)16-4-5-37-10-14(16)25)38-18(9-34)22(35)21(23)33-8-15(29-31-33)12-2-3-13(24)20(27)19(12)26/h2-3,7-8,14,16-18,21-23,34-35H,4-6,9-10H2,1H3/t14-,16-,17+,18+,21-,22-,23-/m0/s1

InChI=1S/C23H26ClF3N6O5/c1-36-23-17(6-11-7-32(30-28-11)16-4-5-37-10-14(16)25)38-18(9-34)22(35)21(23)33-8-15(29-31-33)12-2-3-13(24)20(27)19(12)26/h2-3,7-8,14,16-18,21-23,34-35H,4-6,9-10H2,1H3/t14-,16-,17+,18+,21-,22-,23-/m0/s1

SMILES: CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@H]5CCOC[C@@H]5F

CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@H]5CCOC[C@@H]5F

Non polymer #3 SCN

InChI=1S/CHNS/c2-1-3/h3H/p-1

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Reference